P |
|
|
|
| Specify number beads to use
|
| This optional keyword expects an integer. Default value: 3
|
PROC_PER_REPLICA |
|
|
|
| Specify number of processors to use for each replica
|
| This optional keyword expects an integer. Default value: 0
|
NUM_STEPS |
|
|
|
| Specify number of steps to perform
|
| This optional keyword expects an integer. Default value: 3
|
ITERATION |
|
|
|
| Specify the iteration number from which it should be counted
|
| This optional keyword expects an integer. Default value: 0
|
TEMP |
|
|
|
| The temperature you want to simulate
|
| This optional keyword expects a real. Default unit: [K], default value: 3.0000000000000000E+02
K |
T_TOL |
|
|
|
| threshold for the oscillations of the temperature excedeed which the temperature is rescaled. 0 means no rescaling.
|
| This optional keyword expects a real. Default unit: [K], default value: 0.0000000000000000E+00
K |
| variants: TEMP_TO |
DT |
|
| dt 1.0
|
| timestep (might be subdivised in nrespa subtimesteps
|
| This optional keyword expects a real. Default unit: [fs], default value: 9.9999999999999989E-01
fs |
NRESPA |
|
|
|
| number of respa steps for the bead for each md step
|
| This optional keyword expects an integer. Default value: 5
|
TRANSFORMATION |
|
| TRANSFORMATION (NORMAL|STAGE)
|
| Specifies the coordinate transformation to use
|
| This optional keyword expects a keyword. Default value: NORMAL
|
| valid keywords: NORMAL, STAGE |